1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone

C27H45NO4 — CID 86303640

IUPAC1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
SMILESCCO[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4CCOCC4)CC[C@@H]32)C[C@]1(C)O
InChIInChI=1S/C27H45NO4/c1-4-32-25-15-21-18(16-27(25,3)30)5-6-20-19(21)9-10-26(2)22(20)7-8-23(26)24(29)17-28-11-13-31-14-12-28/h18-23,25,30H,4-17H2,1-3H3/t18-,19-,20+,21-,22-,23+,25-,26-,27-/m0/s1
InChIKeyBBJBTXLGUQUYHK-PHGURLGZSA-N
MW447.66 g/mol
LogP3.92
Rot. Bonds5

About 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone

1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone (PubChem CID 86303640) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
PubChem CID86303640
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
SMILESCCO[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4CCOCC4)CC[C@@H]32)C[C@]1(C)O
InChIInChI=1S/C27H45NO4/c1-4-32-25-15-21-18(16-27(25,3)30)5-6-20-19(21)9-10-26(2)22(20)7-8-23(26)24(29)17-28-11-13-31-14-12-28/h18-23,25,30H,4-17H2,1-3H3/t18-,19-,20+,21-,22-,23+,25-,26-,27-/m0/s1
InChIKeyBBJBTXLGUQUYHK-PHGURLGZSA-N
XLogP3.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone with MolForge

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Related Compounds

1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 161000553
2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane
CID 158215946
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[(3S)-3-methylmorpholin-4-yl]ethanone
CID 86302852
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 123985133
2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-)
CID 159915989
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethanone
CID 157453587
1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123798007
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 138660943
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone
CID 159861349
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propylpiperazin-1-yl)ethanone;1-propylpiperazine
CID 161458578
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;piperidine
CID 159203472

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone (CID 86303640) is 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone is CCO[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4CCOCC4)CC[C@@H]32)C[C@]1(C)O.
What is the InChIKey of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
The InChIKey is BBJBTXLGUQUYHK-PHGURLGZSA-N. The full InChI is InChI=1S/C27H45NO4/c1-4-32-25-15-21-18(16-27(25,3)30)5-6-20-19(21)9-10-26(2)22(20)7-8-23(26)24(29)17-28-11-13-31-14-12-28/h18-23,25,30H,4-17H2,1-3H3/t18-,19-,20+,21-,22-,23+,25-,26-,27-/m0/s1.
What are the key properties of 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone has a molecular weight of 447.66 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 86303640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).